GENERAL INFO

Title: 000259733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1244.70351901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1835 -0.1237 4.8333 6.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4426 -155.9818 -159.8425 13.3259 -11.6807 -4.6141

JOB |

Energies

Energy Value Units
SCF Done: -1244.70352260 Eh
Zero-point correction 0.434019 Eh
Thermal correction to Energy 0.461092 Eh
Thermal correction to Enthalpy 0.462036 Eh
Thermal correction to Gibbs Free Energy 0.378218 Eh
Sum of electronic and zero-point Energies -1244.269504 Eh
Sum of electronic and thermal Energies -1244.242431 Eh
Sum of electronic and thermal Enthalpies -1244.241487 Eh
Sum of electronic and thermal Free Energies -1244.325305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2265 -0.1517 4.7951 6.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2613 -155.9664 -161.2502 13.3110 -10.7976 -4.3194

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